2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide

C11H9BrFN5O2 — CID 137005417

IUPAC2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide
SMILESN/C(=N/O)c1cn[nH]c1NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H9BrFN5O2/c12-6-2-1-3-7(13)8(6)11(19)16-10-5(4-15-17-10)9(14)18-20/h1-4,20H,(H2,14,18)(H2,15,16,17,19)
InChIKeyWHHLYVZHXVJWBH-UHFFFAOYSA-N
MW342.13 g/mol
LogP1.66
Rot. Bonds3

About 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide

2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide (PubChem CID 137005417) has the molecular formula C11H9BrFN5O2 and a molecular weight of 342.13 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide
PubChem CID137005417
Molecular FormulaC11H9BrFN5O2
Molecular Weight342.13 g/mol
Exact Mass340.99
IUPAC Name2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide
SMILESN/C(=N/O)c1cn[nH]c1NC(=O)c1c(F)cccc1Br
InChIInChI=1S/C11H9BrFN5O2/c12-6-2-1-3-7(13)8(6)11(19)16-10-5(4-15-17-10)9(14)18-20/h1-4,20H,(H2,14,18)(H2,15,16,17,19)
InChIKeyWHHLYVZHXVJWBH-UHFFFAOYSA-N
XLogP1.66
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.13
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-4-methylbenzamide
CID 136776120
2-bromo-6-fluoro-N-pyridin-4-ylbenzamide
CID 59618072
3-[(2-bromo-6-fluorobenzoyl)amino]pyridine-4-carboxylic acid
CID 114558544
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-3,6-dimethylpyridazine-4-carboxamide
CID 136905920
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]-2-methylpyridine-4-carboxamide
CID 136771415
N-(3-amino-4-bromophenyl)-2-bromo-6-fluorobenzamide
CID 114558425
2-bromo-6-fluoro-N-(6-fluoro-3-pyridinyl)benzamide
CID 113262877
2-bromo-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 115678055
N'-hydroxy-5-(sulfamoylamino)-1H-pyrazole-4-carboximidamide
CID 136699928
N-(2-amino-2-sulfanylideneethyl)-2-bromo-6-fluorobenzamide
CID 114559233
2-bromo-6-fluoro-N-(5-fluoro-2-methylphenyl)benzamide
CID 115678106
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 79504447

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide?
The IUPAC name of 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide (CID 137005417) is 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide is N/C(=N/O)c1cn[nH]c1NC(=O)c1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide?
The InChIKey is WHHLYVZHXVJWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN5O2/c12-6-2-1-3-7(13)8(6)11(19)16-10-5(4-15-17-10)9(14)18-20/h1-4,20H,(H2,14,18)(H2,15,16,17,19).
What are the key properties of 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide?
2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide has a molecular weight of 342.13 g/mol, XLogP of 1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[4-[(E)-N'-hydroxycarbamimidoyl]-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 137005417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).